(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate

C18H20O5 — CID 74098009

IUPAC(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate
SMILESCOCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C18H20O5/c1-21-11-17(19)23-13-7-8-14-16(9-13)22-10-15(18(14)20)12-5-3-2-4-6-12/h2-6,10,13-14,16H,7-9,11H2,1H3
InChIKeyAQWNVEIOEXSQES-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.35
Rot. Bonds4

About (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate

(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate (PubChem CID 74098009) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate.

Molecular Properties

Compound Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate
PubChem CID74098009
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate
SMILESCOCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C18H20O5/c1-21-11-17(19)23-13-7-8-14-16(9-13)22-10-15(18(14)20)12-5-3-2-4-6-12/h2-6,10,13-14,16H,7-9,11H2,1H3
InChIKeyAQWNVEIOEXSQES-UHFFFAOYSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate?
The IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate (CID 74098009) is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate.
What is the SMILES notation for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate?
The canonical SMILES for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate is COCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1.
What is the InChIKey of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate?
The InChIKey is AQWNVEIOEXSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-11-17(19)23-13-7-8-14-16(9-13)22-10-15(18(14)20)12-5-3-2-4-6-12/h2-6,10,13-14,16H,7-9,11H2,1H3.
What are the key properties of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate?
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate has a molecular weight of 316.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate is sourced from PubChem (CID 74098009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).